Information card for entry 2226935

Structure parameters

• Chemical name: 1-[(2,3,4,5,6-Pentafluorophenyl)ethynyl]ferrocene
• Formula: C18 H9 F5 Fe
• Calculated formula: C18 H9 F5 Fe
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[cH]51)C#Cc1c(c(c(c(c1F)F)F)F)F
• Title of publication: 1-[(2,3,4,5,6-Pentafluorophenyl)ethynyl]ferrocene
• Authors of publication: Zhang, Chan; Zhang, Honglin; Dai, Dongdong; Liang, Jinhua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m914
• a: 6.0767 ± 0.0009 Å
• b: 10.7164 ± 0.0015 Å
• c: 12.6014 ± 0.0018 Å
• α: 65.725 ± 0.002°
• β: 89.364 ± 0.003°
• γ: 78.726 ± 0.002°
• Cell volume: 731.41 ± 0.18 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes